methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C29H38ClNO4 — CID 59578561

IUPACmethyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)CC2CCC(C)CC2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H38ClNO4/c1-17-8-10-20(11-9-17)16-23(32)26-18(2)24(21-12-14-22(30)15-13-21)25(19(3)31-26)27(28(33)34-7)35-29(4,5)6/h12-15,17,20,27H,8-11,16H2,1-7H3/t17?,20?,27-/m0/s1
InChIKeyLFSVZTMSRKQBOK-GJYYTEAASA-N
MW500.08 g/mol
LogP7.45
Rot. Bonds7

About methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 59578561) has the molecular formula C29H38ClNO4 and a molecular weight of 500.08 g/mol. Its IUPAC name is methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID59578561
Molecular FormulaC29H38ClNO4
Molecular Weight500.08 g/mol
Exact Mass499.25
IUPAC Namemethyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)CC2CCC(C)CC2)c(C)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H38ClNO4/c1-17-8-10-20(11-9-17)16-23(32)26-18(2)24(21-12-14-22(30)15-13-21)25(19(3)31-26)27(28(33)34-7)35-29(4,5)6/h12-15,17,20,27H,8-11,16H2,1-7H3/t17?,20?,27-/m0/s1
InChIKeyLFSVZTMSRKQBOK-GJYYTEAASA-N
XLogP7.45
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.08
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 59578561) is methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)nc(C(=O)CC2CCC(C)CC2)c(C)c1-c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is LFSVZTMSRKQBOK-GJYYTEAASA-N. The full InChI is InChI=1S/C29H38ClNO4/c1-17-8-10-20(11-9-17)16-23(32)26-18(2)24(21-12-14-22(30)15-13-21)25(19(3)31-26)27(28(33)34-7)35-29(4,5)6/h12-15,17,20,27H,8-11,16H2,1-7H3/t17?,20?,27-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 500.08 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(4-chlorophenyl)-2,5-dimethyl-6-[2-(4-methylcyclohexyl)acetyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 59578561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).